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2-(4-Fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene
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Name

2-(4-Fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene

 EINECS 618-312-6
CAS No. 898566-17-1 Density 1.533 g/cm3
PSA 28.24000 LogP 6.05800
Solubility N/A Melting Point 109-110 °C
Formula C18H14FIS Boiling Point 450.2 °C at 760 mmHg
Molecular Weight 408.278 Flash Point 226.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 898566-17-1 (2-(4-Fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene) Hazard Symbols N/A
Synonyms

2-(4-fluorophenyl)-5-(5-iodo-2-methylbenzyl)thiophene;2-(5-iodo-2-methylbenzyl)-5-(4-fluoro-phenyl)thiophene;THI045;

Article Data 11

2-(4-Fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene Synthetic route

(5-(4-fluorophenyl)thiophen-2-yl)(5-iodo-2-methylphenyl)methanone

898566-17-1

(2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene)

Conditions
ConditionsYield
With triethylsilane; boron trifluoride diethyl etherate In dichloromethane; acetonitrile at 0 - 35℃;85%
With sodium tetrahydroborate; chloro-trimethyl-silane; boron trifluoride diethyl etherate In dichloromethane; acetonitrile at 5 - 35℃; for 0.5h;81.1%
With triethylsilane; boron trifluoride diethyl etherate In dichloromethane; acetonitrile at 0 - 28℃; Inert atmosphere;70.3%
With aluminum (III) chloride; 1,1,3,3-Tetramethyldisiloxane In chlorobenzene at 10 - 50℃; Reagent/catalyst; Solvent; Concentration; Temperature; Industrial scale;65.2 kg
With aluminum (III) chloride In chlorobenzene at 10 - 50℃; for 4h;11.48 g
58861-48-6

2-(4-fluorophenyl)thiophene

108440-70-6

5-iodo-2-methylbenzoyl chloride

898566-17-1

(2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene)

Conditions
ConditionsYield
With aluminum (III) chloride Solvent; Temperature; Friedel-Crafts Acylation;80%
Stage #1: 5-iodo-2-methylbenzoyl chloride With aluminum (III) chloride In dichloromethane at 2℃; for 0.25h;
Stage #2: 2-(4-fluorophenyl)thiophene In dichloromethane at 2 - 20℃; for 2.41667h; Product distribution / selectivity;
1030825-20-7

2-[(5-bromo-2-methyl-phenyl)methyl]-5-(4-fluorophenyl)thiophene

898566-17-1

(2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene)

Conditions
ConditionsYield
With sodium iodide; N,N`-dimethylethylenediamine; copper(l) iodide In diethylene glycol dimethyl ether; toluene at 110℃;
With copper(l) iodide; sodium iodide; N,N`-dimethylethylenediamine In diethylene glycol dimethyl ether; toluene at 20℃; Inert atmosphere; Reflux;
With copper(l) iodide; sodium iodide; N,N`-dimethylethylenediamine In diethylene glycol dimethyl ether; toluene for 36h; Inert atmosphere; Reflux;94.9 g
118-90-1

ortho-methylbenzoic acid

898566-17-1

(2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene)

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: iodic acid / 20 °C / Molecular sieve
2: thionyl chloride
3: aluminum (III) chloride
View Scheme
54811-38-0

5-iodo-2-methylbenzoic acid

898566-17-1

(2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene)

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: thionyl chloride
2: aluminum (III) chloride
View Scheme
Multi-step reaction with 3 steps
1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 20 °C / Inert atmosphere
2: aluminum (III) chloride / dichloromethane / 7.5 h / 0 - 20 °C / Inert atmosphere
3: triethylsilane; boron trifluoride diethyl etherate / dichloromethane; acetonitrile / 0 - 28 °C / Inert atmosphere
View Scheme
Multi-step reaction with 3 steps
1: N,N-dimethyl-formamide; thionyl chloride / chlorobenzene / 4 h / 65 - 70 °C / Inert atmosphere; Industrial scale
2: aluminum (III) chloride / chlorobenzene / 4 h / 50 - 55 °C / Industrial scale
3: aluminum (III) chloride; 1,1,3,3-Tetramethyldisiloxane / chlorobenzene / 10 - 50 °C / Industrial scale
View Scheme
Multi-step reaction with 3 steps
1: thionyl chloride; N,N-dimethyl-formamide / chlorobenzene / 4 h / 65 - 70 °C / Inert atmosphere
2: aluminum (III) chloride / chlorobenzene / 4 h / 10 - 55 °C
3: aluminum (III) chloride / chlorobenzene / 4 h / 10 - 50 °C
View Scheme
108440-70-6

5-iodo-2-methylbenzoyl chloride

898566-17-1

(2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene)

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: aluminum (III) chloride / dichloromethane / 7.5 h / 0 - 20 °C / Inert atmosphere
2: triethylsilane; boron trifluoride diethyl etherate / dichloromethane; acetonitrile / 0 - 28 °C / Inert atmosphere
View Scheme
Multi-step reaction with 2 steps
1: aluminum (III) chloride / chlorobenzene / 4 h / 50 - 55 °C / Industrial scale
2: aluminum (III) chloride; 1,1,3,3-Tetramethyldisiloxane / chlorobenzene / 10 - 50 °C / Industrial scale
View Scheme
898566-17-1

(2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene)

(3-bromo-4, 4, 4-trifluorobutyl)benzene

(S)-2-(4-fluorophenyl)-5-(2-methyl-5-(1,1,1-trifluoro-4-phenylbutan-2-yl)benzyl)thiophene

Conditions
ConditionsYield
With nickel(II) bromide dimethoxyethane; manganese; (4R,4'R)-4,4'-di(heptan-4-yl)-4,4',5,5'-tetrahydro-2,2'-bioxazole; tetra-(n-butyl)ammonium iodide In tetrahydrofuran at -10℃; for 22h; Sealed tube; Inert atmosphere; enantioselective reaction;95%
67-56-1

methanol

898566-17-1

(2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene)

32469-28-6, 55515-28-1, 55515-29-2, 32384-65-9

(3R,4S,5R,6R)-3,4,5-tris((trimethylsilyl)oxy)-6-(((trimethylsilyl)oxy)methyl)tetrahydro-2H-pyran-2-one

1030825-21-8

(3R,4S,5S,6R)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3,4,5-triol

Conditions
ConditionsYield
Stage #1: (2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene) With magnesium In tetrahydrofuran at 0 - 25℃; Inert atmosphere;
Stage #2: (3R,4S,5R,6R)-3,4,5-tris((trimethylsilyl)oxy)-6-(((trimethylsilyl)oxy)methyl)tetrahydro-2H-pyran-2-one In tetrahydrofuran at 0℃; Inert atmosphere;
Stage #3: methanol With methanesulfonic acid In tetrahydrofuran at 20℃; Inert atmosphere;		93.3%
Stage #1: (2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene) With s-butylmagnesium chloride; lithium chloride In tetrahydrofuran at -25 - -20℃; for 1h; Inert atmosphere;
Stage #2: (3R,4S,5R,6R)-3,4,5-tris((trimethylsilyl)oxy)-6-(((trimethylsilyl)oxy)methyl)tetrahydro-2H-pyran-2-one In tetrahydrofuran at -25 - -20℃; for 2h;
Stage #3: methanol With methanesulfonic acid for 18h; Reagent/catalyst;		93.7%
Stage #1: (2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene) With n-butyllithium In dibutyl ether; toluene
Stage #2: (3R,4S,5R,6R)-3,4,5-tris((trimethylsilyl)oxy)-6-(((trimethylsilyl)oxy)methyl)tetrahydro-2H-pyran-2-one In toluene
Stage #3: methanol With methanesulfonic acid In toluene
Stage #1: (2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene) With TurboGrignard In tetrahydrofuran at -18 - -13℃; for 1h; Inert atmosphere; Large scale;
Stage #2: (3R,4S,5R,6R)-3,4,5-tris((trimethylsilyl)oxy)-6-(((trimethylsilyl)oxy)methyl)tetrahydro-2H-pyran-2-one In tetrahydrofuran at -15 - -10℃; for 1h; Large scale;
Stage #3: methanol With hydrogenchloride at 20℃; for 1h; Large scale;		23.5 kg
19879-84-6

tetraacetyl thioglucose

898566-17-1

(2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene)

C32H33FO9S2

Conditions
ConditionsYield
With palladium; triethylamine In tetrahydrofuran at 20℃; for 1h; Inert atmosphere;90%
898566-17-1

(2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene)

68-12-2, 33513-42-7

N,N-dimethyl-formamide

3-{[5-(4-fluorophenyl)thiophen-2-yl]methyl}-4-methylbenzonitrile

Conditions
ConditionsYield
With tert.-butylhydroperoxide; copper(II) nitrate trihydrate; water; acetic acid at 130℃; for 48h;87%

2-(4-Fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene Specification

This chemical is called 2-(4-Fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene, and its systematic name is thiophene, 2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]-. With the molecular formula of C18H14FIS, its molecular weight is 408.27. The CAS registry number of this chemical is 898566-17-1.

Other characteristics of the 2-(4-Fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene can be summarised as followings: (1)ACD/LogP: 7.20; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.19; (4)ACD/LogD (pH 7.4): 7.19; (5)ACD/BCF (pH 5.5): 172937.73; (6)ACD/BCF (pH 7.4): 172937.73; (7)ACD/KOC (pH 5.5): 195370.17; (8)ACD/KOC (pH 7.4): 195370.17; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 28.24 Å2; (13)Index of Refraction: 1.643; (14)Molar Refractivity: 96.26 cm3; (15)Molar Volume: 266.1 cm3; (16)Polarizability: 38.16×10-24cm3; (17)Surface Tension: 46.5 dyne/cm; (18)Density: 1.533 g/cm3; (19)Flash Point: 226.1 °C; (20)Enthalpy of Vaporization: 68.18 kJ/mol; (21)Boiling Point: 450.2 °C at 760 mmHg; (22)Vapour Pressure: 7.13E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: Cc1ccc(cc1Cc2ccc(s2)c3ccc(cc3)F)I
2.InChI: InChI=1/C18H14FIS/c1-12-2-7-16(20)10-14(12)11-17-8-9-18(21-17)13-3-5-15(19)6-4-13/h2-10H,11H2,1H3
3.InChIKey: MGXZKAYHSITHMW-UHFFFAOYAY

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